(3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide

C18H30N5O2+ — CID 11942014

IUPAC(3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESC=CCN(C)C(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(C(C)(C)O)nn1
InChIInChI=1S/C18H29N5O2/c1-5-7-21(4)17(24)15-11-22-8-6-13(15)9-14(22)10-23-12-16(19-20-23)18(2,3)25/h5,12-15,25H,1,6-11H2,2-4H3/p+1/t13-,14-,15+/m1/s1
InChIKeySAIAYRLPJPFRSY-KFWWJZLASA-O
MW348.47 g/mol
LogP-0.56
Rot. Bonds6

About (3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide

(3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942014) has the molecular formula C18H30N5O2+ and a molecular weight of 348.47 g/mol. Its IUPAC name is (3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
PubChem CID11942014
Molecular FormulaC18H30N5O2+
Molecular Weight348.47 g/mol
Exact Mass348.24
IUPAC Name(3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide
SMILESC=CCN(C)C(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(C(C)(C)O)nn1
InChIInChI=1S/C18H29N5O2/c1-5-7-21(4)17(24)15-11-22-8-6-13(15)9-14(22)10-23-12-16(19-20-23)18(2,3)25/h5,12-15,25H,1,6-11H2,2-4H3/p+1/t13-,14-,15+/m1/s1
InChIKeySAIAYRLPJPFRSY-KFWWJZLASA-O
XLogP-0.56
TPSA75.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide (CID 11942014) is (3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide is C=CCN(C)C(=O)[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2Cn1cc(C(C)(C)O)nn1.
What is the InChIKey of (3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is SAIAYRLPJPFRSY-KFWWJZLASA-O. The full InChI is InChI=1S/C18H29N5O2/c1-5-7-21(4)17(24)15-11-22-8-6-13(15)9-14(22)10-23-12-16(19-20-23)18(2,3)25/h5,12-15,25H,1,6-11H2,2-4H3/p+1/t13-,14-,15+/m1/s1.
What are the key properties of (3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide?
(3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 348.47 g/mol, XLogP of -0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-6-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]-N-methyl-N-prop-2-enyl-1-azoniabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).